1,7-diiodo-1,4,7,10-tetrazacyclododecane

C8H18I2N4 — CID 145093394

IUPAC1,7-diiodo-1,4,7,10-tetrazacyclododecane
SMILESIN1CCNCCN(I)CCNCC1
InChIInChI=1S/C8H18I2N4/c9-13-5-1-11-2-6-14(10)8-4-12-3-7-13/h11-12H,1-8H2
InChIKeyUABLVHDYYUHWJA-UHFFFAOYSA-N
MW424.07 g/mol
LogP0.48
Rot. Bonds

About 1,7-diiodo-1,4,7,10-tetrazacyclododecane

1,7-diiodo-1,4,7,10-tetrazacyclododecane (PubChem CID 145093394) has the molecular formula C8H18I2N4 and a molecular weight of 424.07 g/mol. Its IUPAC name is 1,7-diiodo-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,7-diiodo-1,4,7,10-tetrazacyclododecane
PubChem CID145093394
Molecular FormulaC8H18I2N4
Molecular Weight424.07 g/mol
Exact Mass423.96
IUPAC Name1,7-diiodo-1,4,7,10-tetrazacyclododecane
SMILESIN1CCNCCN(I)CCNCC1
InChIInChI=1S/C8H18I2N4/c9-13-5-1-11-2-6-14(10)8-4-12-3-7-13/h11-12H,1-8H2
InChIKeyUABLVHDYYUHWJA-UHFFFAOYSA-N
XLogP0.48
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.07
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-diiodo-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,7-diiodo-1,4,7,10-tetrazacyclododecane (CID 145093394) is 1,7-diiodo-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,7-diiodo-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,7-diiodo-1,4,7,10-tetrazacyclododecane is IN1CCNCCN(I)CCNCC1.
What is the InChIKey of 1,7-diiodo-1,4,7,10-tetrazacyclododecane?
The InChIKey is UABLVHDYYUHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18I2N4/c9-13-5-1-11-2-6-14(10)8-4-12-3-7-13/h11-12H,1-8H2.
What are the key properties of 1,7-diiodo-1,4,7,10-tetrazacyclododecane?
1,7-diiodo-1,4,7,10-tetrazacyclododecane has a molecular weight of 424.07 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diiodo-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 145093394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).